Molecule card · MolClass #40731
14729515
14729515: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14729515Mitochondrial Fusion · compound_name
- MolClass ID
- 40731
- InChIKey
- JLMDXIXHZSZJCB-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(O)n2nc(cc2(n1))c3ccsc3n4c(C)ccc4(C)
- Standard InChI
- InChI=1S/C18H18N4O2S/c1-11-4-5-12(2)21(11)18-14(6-7-25-18)15-9-16-19-13(10-24-3)8-17(23)22(16)20-15/h4-9,23H,10H2,1-3H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccsc3-n4cccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 14729514#26877
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.002
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 14729515